Melting Temperature Fit
Download MPFit Figure
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Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps
['C', 'N', 'Er']
elements: ['C', 'N', 'Er']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 45840.571700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7836.098490
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -25765.755800
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -10051.498450
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 7848.247160
Step reduced to 0.0025
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 29193.652000
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 1875.482687
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 28063.514500
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 5620.597847
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -16632.618330
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -17460.716050
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -7797.028822
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 60008.789300
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 24836.689400
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 13740.547900
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -10059.706480
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 5
Current scale = 1.0525000000000007
Pressure = -13.568700
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6634.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.3188984871877
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 21211.715300
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = 13015.894710
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = -959.193690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9726.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.6270097987999
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 12837.767320
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = 14429.223100
New scale = 1.0925000000000007
==============================
Iteration 3
Current scale = 1.0925000000000007
Pressure = -1944.210890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14295.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14283.821699575945
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 11670.907979
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = 695.459210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14361.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14420.555809748532
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 7534.947480
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = -10942.279588
Step reduced to 0.005
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -4629.975024
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0775000000000008
==============================
Iteration 1
Current scale = 1.0775000000000008
Pressure = -5979.782260
Step reduced to 0.005
New scale = 1.072500000000001
==============================
Iteration 2
Current scale = 1.072500000000001
Pressure = 6363.738200
Step reduced to 0.0025
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = 4219.889630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -2515.306380
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0825000000000007
==============================
Iteration 1
Current scale = 1.0825000000000007
Pressure = 7047.828950
New scale = 1.0925000000000007
==============================
Iteration 2
Current scale = 1.0925000000000007
Pressure = -2258.336360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0925000000000007
==============================
Iteration 1
Current scale = 1.0925000000000007
Pressure = 449.328279
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0925000000000007
==============================
Iteration 1
Current scale = 1.0925000000000007
Pressure = -1697.040561
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.64 K
Uncertainty = 106.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.8563428517687 106.99778478764524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.8563428517687 106.99778478764524
possibilities:
current fit
0 2997.8563428517687 106.99778478764524
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ------
1000/1 -7.449561 0.128230 999.843689 15.861757 4499.323717 -0.00000033 down 2.200e-09 P1 (1)
1500/1 -7.406157 0.192488 1500.879955 16.263023 -2992.026201 -0.00000202 down 2.660e-08 P1 (1)
2000/1 -7.266685 0.258413 2014.912045 17.151695 -3843.150410 -0.00000610 down 8.260e-08 P1 (1)
2800/1 -7.160579 0.364356 2840.973310 18.004038 -7965.360167 -0.00001175 down 6.780e-07 P1 (1)
2800/2 -7.120654 0.358031 2791.661910 18.027634 -3718.829310 -0.00000570 down 2.180e-07 P1 (1)
2800/3 -7.064105 0.362263 2824.658470 18.769665 -18806.784560 -0.00001131 down 4.870e-07 P1 (1)
2800/4 -7.080938 0.347582 2710.185680 18.252024 -2968.040527 -0.00000489 down 1.320e-06 P1 (1)
3200/1 -6.939158 0.414634 3233.008410 19.269294 -3281.384090 0.00000463 up 6.150e-06 P1 (1)
3200/2 -6.794920 0.408719 3186.885565 19.805064 13797.297346 0.00000795 up 4.460e-05 P1 (1)
3200/3 -6.797274 0.405845 3164.473685 20.128836 13057.805384 0.00000535 up 3.400e-05 P1 (1)
3200/4 -6.781522 0.412637 3217.435085 19.888604 9179.417772 0.00001916 up 6.010e-05 P1 (1)
3600/1 -6.689744 0.454212 3541.604285 20.488590 7939.034849 0.00000616 up 7.300e-05 P1 (1)
500/1 -7.514081 0.064769 505.021424 15.389591 138.584749 -0.00000010 down 2.000e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2996.91 K
Uncertainty = 106.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 49
Total wall time = 4:09:05
Total seconds = 14945
Total GPU hours = 4.15
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2996.910245918357
STD_LMP = 106.5984359227316
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.10539461
PBE_energy_eV_per_atom = -8.55983683
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.82736986
PBE_energy_eV_per_atom = -8.49993571
DH_LMP_raw_PBE = 0.27802475 eV/atom
DH_LMP_PBE = 0.18838460 eV/atom
DH_PBE = -0.02973902 eV/atom
Cp_solid_PBE = 1.79195978e-04 eV/atom/K
Cp_liquid_PBE = 2.69004736e-04 eV/atom/K
Cp_avg_PBE = 2.24100357e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.05990112 eV/atom
MT_PBE = -473.10220794 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Er 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.